ethyl 4-[[1-(4-bromophenyl)-4-hydroxy-6-oxopyridazine-3-carbonyl]amino]benzoate

C20H16BrN3O5 — CID 108791374

IUPACethyl 4-[[1-(4-bromophenyl)-4-hydroxy-6-oxopyridazine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2nn(-c3ccc(Br)cc3)c(=O)cc2O)cc1
InChIInChI=1S/C20H16BrN3O5/c1-2-29-20(28)12-3-7-14(8-4-12)22-19(27)18-16(25)11-17(26)24(23-18)15-9-5-13(21)6-10-15/h3-11,25H,2H2,1H3,(H,22,27)
InChIKeyBVPBVFHDODBFKU-UHFFFAOYSA-N
MW458.27 g/mol
LogP3.13
Rot. Bonds5

About ethyl 4-[[1-(4-bromophenyl)-4-hydroxy-6-oxopyridazine-3-carbonyl]amino]benzoate

ethyl 4-[[1-(4-bromophenyl)-4-hydroxy-6-oxopyridazine-3-carbonyl]amino]benzoate (PubChem CID 108791374) has the molecular formula C20H16BrN3O5 and a molecular weight of 458.27 g/mol. Its IUPAC name is ethyl 4-[[1-(4-bromophenyl)-4-hydroxy-6-oxopyridazine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-(4-bromophenyl)-4-hydroxy-6-oxopyridazine-3-carbonyl]amino]benzoate
PubChem CID108791374
Molecular FormulaC20H16BrN3O5
Molecular Weight458.27 g/mol
Exact Mass457.03
IUPAC Nameethyl 4-[[1-(4-bromophenyl)-4-hydroxy-6-oxopyridazine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2nn(-c3ccc(Br)cc3)c(=O)cc2O)cc1
InChIInChI=1S/C20H16BrN3O5/c1-2-29-20(28)12-3-7-14(8-4-12)22-19(27)18-16(25)11-17(26)24(23-18)15-9-5-13(21)6-10-15/h3-11,25H,2H2,1H3,(H,22,27)
InChIKeyBVPBVFHDODBFKU-UHFFFAOYSA-N
XLogP3.13
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.27
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-bromophenyl)-N-(3,5-dimethylphenyl)-4-hydroxy-6-oxopyridazine-3-carboxamide
CID 108803882
N-(3-acetylphenyl)-1-(4-bromophenyl)-4-hydroxy-6-oxopyridazine-3-carboxamide
CID 108803973
1-(4-bromophenyl)-4-hydroxy-6-oxo-N-propan-2-ylpyridazine-3-carboxamide
CID 108803932
5-[[1-(4-bromophenyl)-4-hydroxy-6-oxopyridazine-3-carbonyl]amino]-2-chlorobenzoic acid
CID 108803869
1-(4-bromophenyl)-N-[4-(diethylamino)-2-methylphenyl]-4-hydroxy-6-oxopyridazine-3-carboxamide
CID 108791542
ethyl 4-hydroxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 54708408
N-(3H-benzimidazol-5-yl)-1-(4-bromophenyl)-4-hydroxy-6-oxopyridazine-3-carboxamide
CID 108803980
1-(4-bromophenyl)-N-[3-(diethylamino)propyl]-4-hydroxy-6-oxopyridazine-3-carboxamide
CID 108791473
1-(4-ethoxyphenyl)-4-hydroxy-6-oxopyridazine-3-carbohydrazide
CID 82420002
1-(4-bromophenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)-4-hydroxy-6-oxopyridazine-3-carboxamide
CID 108791549
1-(4-bromophenyl)-4-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)-6-oxopyridazine-3-carboxamide
CID 108791547
1-(4-bromophenyl)-4-hydroxy-6-oxo-N-(1-phenylethyl)pyridazine-3-carboxamide
CID 108791405

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(4-bromophenyl)-4-hydroxy-6-oxopyridazine-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[1-(4-bromophenyl)-4-hydroxy-6-oxopyridazine-3-carbonyl]amino]benzoate (CID 108791374) is ethyl 4-[[1-(4-bromophenyl)-4-hydroxy-6-oxopyridazine-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[1-(4-bromophenyl)-4-hydroxy-6-oxopyridazine-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[1-(4-bromophenyl)-4-hydroxy-6-oxopyridazine-3-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2nn(-c3ccc(Br)cc3)c(=O)cc2O)cc1.
What is the InChIKey of ethyl 4-[[1-(4-bromophenyl)-4-hydroxy-6-oxopyridazine-3-carbonyl]amino]benzoate?
The InChIKey is BVPBVFHDODBFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O5/c1-2-29-20(28)12-3-7-14(8-4-12)22-19(27)18-16(25)11-17(26)24(23-18)15-9-5-13(21)6-10-15/h3-11,25H,2H2,1H3,(H,22,27).
What are the key properties of ethyl 4-[[1-(4-bromophenyl)-4-hydroxy-6-oxopyridazine-3-carbonyl]amino]benzoate?
ethyl 4-[[1-(4-bromophenyl)-4-hydroxy-6-oxopyridazine-3-carbonyl]amino]benzoate has a molecular weight of 458.27 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(4-bromophenyl)-4-hydroxy-6-oxopyridazine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 108791374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).